6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione

C18H28N4O3S — CID 134366533

IUPAC6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(C2(C)CCC2)c(=O)c2c(C)c(CNCCN)sc21
InChIInChI=1S/C18H28N4O3S/c1-12-13(11-20-8-7-19)26-16-14(12)15(23)22(18(2)5-4-6-18)17(24)21(16)9-10-25-3/h20H,4-11,19H2,1-3H3
InChIKeyVFNKHMZWVNXEDB-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.13
Rot. Bonds8

About 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134366533) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134366533
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(C2(C)CCC2)c(=O)c2c(C)c(CNCCN)sc21
InChIInChI=1S/C18H28N4O3S/c1-12-13(11-20-8-7-19)26-16-14(12)15(23)22(18(2)5-4-6-18)17(24)21(16)9-10-25-3/h20H,4-11,19H2,1-3H3
InChIKeyVFNKHMZWVNXEDB-UHFFFAOYSA-N
XLogP1.13
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-aminoethylamino)methyl]-3-(1-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134367570
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
6-[(2-aminoethylamino)methyl]-3-(2,2-difluoroethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122575533
6-[(2-aminoethylamino)methyl]-3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366477
tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134385356
1-butyl-5-methyl-3-(1-methylcyclopropyl)-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384917
6-[(2-tert-butylhydrazinyl)methyl]-1-(2-methoxyethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 158835282
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
N-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-spiro[3.3]heptan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylamino]formamide
CID 134384541
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305481
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(fluoromethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305386

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 134366533) is 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)n(C2(C)CCC2)c(=O)c2c(C)c(CNCCN)sc21.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VFNKHMZWVNXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-12-13(11-20-8-7-19)26-16-14(12)15(23)22(18(2)5-4-6-18)17(24)21(16)9-10-25-3/h20H,4-11,19H2,1-3H3.
What are the key properties of 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 380.51 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134366533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).